The IPR isomers of fullerene C-88 have been studied using density functional theory. Structures of all C88 isomers with non-zero HOMO-LUMO gaps were optimized at the B3LYP/STO-3G level. Those isomers having energies lower than 25 kcal/mol were subjected to geometry optimization using the 6-31G basis set. Isomer 17 has the lowest energy, followed by 7 and 33. All three isomers have large HOMO-LUMO gaps. C-13 NMR chemical shifts were obtained employing the GIAO method. The comparison between predicted and measured NMR spectra strongly supports the observed C-88-1(C-s) as isomer 17, and isomers C-88-2(C-2) and C-88-3(C-2) as 7 and 33, respectively. (C) 2002 Elsevier Science B.V. All rights reserved.